A first principle study of structural, opto-electronic and thermoelectric properties of Sm filled skutterudite SmRu4Sb12

Abstract

Structural, elastic, electronic, magnetic, thermodynamic, optical and thermoelectric properties of a filled skutterudite SmRu4Sb12 has been studied using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Local spin density approximation (LSDA) is used for the exchange–correlation potential. The material is found to be harder than the isostructural Ce filled skutterudites. Bulk modulus and Debye temperature are nearly constant up to 100 K. The spin-orbit interaction has significant influence on the band structures. It causes the splitting of the f-band and results in an effective magnetic moment of 4.88 μB indicating its ferromagnetic nature. Optical constants including the dielectric function, optical reflectivity, refractive index, electron energy loss and optical conductivity have also been calculated over a wide range of photon energy. The material has high reflectivity and low absorption near the Fermi energy and signature of surface plasmon effect is also visible at higher photon energy. Due to high concentration of flat bands near Fermi level the material shows high Seebeck coefficient and moderately high thermoelectric figure of merit (ZT).